(E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid

C17H17NO5S — CID 681547

IUPAC(E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C17H17NO5S/c1-23-15-9-7-13(8-10-17(19)20)11-16(15)24(21,22)18-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,19,20)/b10-8+
InChIKeyMZRDKVFJOYUHLY-CSKARUKUSA-N
MW347.39 g/mol
LogP2.27
Rot. Bonds7

About (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 681547) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID681547
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C17H17NO5S/c1-23-15-9-7-13(8-10-17(19)20)11-16(15)24(21,22)18-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,19,20)/b10-8+
InChIKeyMZRDKVFJOYUHLY-CSKARUKUSA-N
XLogP2.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (CID 681547) is (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is MZRDKVFJOYUHLY-CSKARUKUSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-15-9-7-13(8-10-17(19)20)11-16(15)24(21,22)18-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,19,20)/b10-8+.
What are the key properties of (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 681547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).